GENERAL INFO

Title: 000289999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -762.517489629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7965 -0.1320 0.5405 3.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1229 -101.1791 -104.9453 -0.8950 4.5442 1.5043

JOB |

Energies

Energy Value Units
SCF Done: -762.517491269 Eh
Zero-point correction 0.232067 Eh
Thermal correction to Energy 0.246566 Eh
Thermal correction to Enthalpy 0.247510 Eh
Thermal correction to Gibbs Free Energy 0.189713 Eh
Sum of electronic and zero-point Energies -762.285424 Eh
Sum of electronic and thermal Energies -762.270925 Eh
Sum of electronic and thermal Enthalpies -762.269981 Eh
Sum of electronic and thermal Free Energies -762.327779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7903 -0.2344 0.5489 3.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1807 -101.0143 -105.0715 -0.6902 4.5054 1.1976

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